[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone

C35H33ClFN9O2 — CID 146346048

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone (PubChem CID 146346048) has the molecular formula C35H33ClFN9O2 and a molecular weight of 666.16 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone
• PubChem CID: 146346048
• Molecular Formula: C35H33ClFN9O2
• Molecular Weight: 666.16 g/mol
• Exact Mass: 665.24
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(Cc3cnn(-c4ncc(Cl)cc4F)c3)c12
• InChI: InChI=1S/C35H33ClFN9O2/c1-48-29-11-23(35(47)44-18-22-6-7-27(44)30(22)38)9-26-31(29)45(16-20-13-41-46(17-20)33-25(37)12-24(36)14-40-33)34(42-26)28-10-21-3-2-8-39-32(21)43(28)15-19-4-5-19/h2-3,8-14,17,19,22,27,30H,4-7,15-16,18,38H2,1H3/t22?,27?,30-/m1/s1
• InChIKey: KDKQEJDSHBQFJW-STHVYQTBSA-N
• XLogP: 5.45
• TPSA: 121.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.16
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone (CID 146346048) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(Cc3cnn(-c4ncc(Cl)cc4F)c3)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

The InChIKey is KDKQEJDSHBQFJW-STHVYQTBSA-N. The full InChI is InChI=1S/C35H33ClFN9O2/c1-48-29-11-23(35(47)44-18-22-6-7-27(44)30(22)38)9-26-31(29)45(16-20-13-41-46(17-20)33-25(37)12-24(36)14-40-33)34(42-26)28-10-21-3-2-8-39-32(21)43(28)15-19-4-5-19/h2-3,8-14,17,19,22,27,30H,4-7,15-16,18,38H2,1H3/t22?,27?,30-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone has a molecular weight of 666.16 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[[1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone is sourced from PubChem (CID 146346048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).